XD6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.47Å	1.48Å
C1	O1	sing	1.35Å	1.28Å
C1	O2	doub	1.22Å	1.26Å
C2	C3	sing	1.40Å	1.54Å	Aromatic
C2	C7	doub	1.40Å	1.48Å	Aromatic
C3	C4	doub	1.38Å	1.50Å	Aromatic
C3	O3	sing	1.36Å	1.39Å
C4	C5	sing	1.39Å	1.43Å	Aromatic
C5	C6	doub	1.39Å	1.58Å	Aromatic
C5	O4	sing	1.36Å	1.39Å
C6	C7	sing	1.38Å	1.44Å	Aromatic
C6	CL1	sing	1.74Å	1.72Å
C7	C8	sing	1.51Å	1.52Å
C8	C9	sing	1.51Å	1.51Å
C9	C10	sing	1.51Å	1.52Å
C9	O5	doub	1.21Å	1.24Å
C10	C11	sing	1.53Å	1.52Å
C11	C12	sing	1.53Å	1.52Å
C12	C13	sing	1.53Å	1.55Å
C13	C14	sing	1.51Å	1.51Å
C14	C15	doub	1.33Å	1.38Å
C14	C21	sing	1.46Å	1.58Å
C15	C16	sing	1.51Å	1.47Å
C16	C17	sing	1.53Å	1.49Å
C17	O1	sing	1.45Å	1.41Å
C21	O22	doub	1.21Å	1.39Å
C21	H21	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
O3	H3	sing	0.97Å	0.95Å
O4	HA	sing	0.97Å	0.95Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	118.4°	119.9°
C2	C1	O2	119.2°	120.0°
C1	C2	C3	118.5°	120.1°
C1	C2	C7	120.7°	120.2°
O1	C1	O2	122.1°	120.1°
C1	O1	C17	119.5°	117.2°
C3	C2	C7	120.8°	119.7°
C2	C3	C4	120.2°	119.8°
C2	C3	O3	117.7°	120.1°
C2	C7	C6	118.7°	120.0°
C2	C7	C8	120.6°	120.1°
C4	C3	O3	122.1°	120.1°
C3	C4	C5	118.8°	120.0°
C3	C4	H4	120.6°	120.0°
C3	O3	H3	109.5°	114.0°
C4	C5	C6	120.7°	120.3°
C4	C5	O4	121.6°	119.9°
C5	C4	H4	120.6°	120.0°
C6	C5	O4	117.8°	119.8°
C5	C6	C7	120.9°	120.2°
C5	C6	CL1	117.7°	119.9°
C5	O4	HA	109.5°	114.0°
C7	C6	CL1	121.4°	119.9°
C6	C7	C8	120.6°	120.0°
C7	C8	C9	116.6°	109.5°
C7	C8	H81C	107.6°	109.5°
C7	C8	H82C	107.7°	109.4°
C8	C9	C10	119.4°	119.9°
C8	C9	O5	119.2°	120.1°
C9	C8	H81C	107.7°	109.4°
C9	C8	H82C	107.7°	109.5°
C10	C9	O5	121.3°	120.0°
C9	C10	C11	118.7°	109.5°
C9	C10	H101	107.1°	109.4°
C9	C10	H102	107.1°	109.5°
C10	C11	C12	119.3°	109.5°
C11	C10	H101	107.1°	109.5°
C11	C10	H102	107.1°	109.5°
C10	C11	H111	107.0°	109.5°
C10	C11	H112	107.0°	109.4°
C11	C12	C13	118.1°	109.5°
C12	C11	H111	106.9°	109.5°
C12	C11	H112	106.9°	109.5°
C11	C12	H121	107.3°	109.4°
C11	C12	H122	107.3°	109.5°
C12	C13	C14	117.2°	109.4°
C13	C12	H121	107.3°	109.5°
C13	C12	H122	107.3°	109.5°
C12	C13	H131	107.5°	109.5°
C12	C13	H132	107.5°	109.5°
C13	C14	C15	118.3°	120.0°
C13	C14	C21	123.1°	120.0°
C14	C13	H131	107.5°	109.5°
C14	C13	H132	107.5°	109.5°
C15	C14	C21	118.3°	120.0°
C14	C15	C16	118.6°	119.9°
C14	C15	H15	120.7°	120.0°
C14	C21	O22	120.7°	120.0°
C14	C21	H21	119.7°	120.0°
C15	C16	C17	116.1°	109.6°
C16	C15	H15	120.7°	120.0°
C15	C16	H161	107.8°	109.5°
C15	C16	H162	107.8°	109.4°
C16	C17	O1	116.6°	109.7°
C17	C16	H161	107.8°	109.5°
C17	C16	H162	107.8°	109.5°
C16	C17	H171	107.7°	109.5°
C16	C17	H172	107.7°	109.4°
O1	C17	H171	107.7°	109.4°
O1	C17	H172	107.7°	109.4°
O22	C21	H21	119.6°	120.0°
H81C	C8	H82C	109.5°	109.5°
H101	C10	H102	109.5°	109.5°
H111	C11	H112	109.5°	109.4°
H121	C12	H122	109.5°	109.5°
H131	C13	H132	109.5°	109.5°
H161	C16	H162	109.4°	109.4°
H171	C17	H172	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O2	174.7°	179.8°
C1	C2	C3	C7	178.5°	180.0°
C1	C2	C3	C4	178.5°	179.8°
C1	C2	C3	O3	3.2°	0.2°
C1	C2	C7	C6	178.1°	179.7°
C1	C2	C7	C8	0.5°	0.4°
C2	C1	O1	C17	174.0°	179.0°
O1	C1	C2	C3	130.1°	0.2°
O1	C1	C2	C7	48.4°	179.8°
C1	O1	C17	C16	160.7°	14.6°
C1	O1	C17	H171	39.6°	105.5°
C1	O1	C17	H172	78.3°	134.7°
O2	C1	C2	C3	55.0°	180.0°
O2	C1	C2	C7	126.5°	0.0°
O2	C1	O1	C17	11.3°	0.8°
C2	C3	C4	O3	178.3°	180.0°
C2	C3	C4	C5	0.2°	0.1°
C3	C2	C7	C6	0.4°	0.2°
C3	C2	C7	C8	178.9°	179.6°
C2	C3	C4	H4	179.8°	179.9°
C2	C3	O3	H3	15.6°	90.0°
C7	C2	C3	C4	0.1°	0.2°
C7	C2	C3	O3	178.3°	179.8°
C2	C7	C6	C5	0.5°	0.1°
C2	C7	C6	C8	178.5°	179.9°
C2	C7	C6	CL1	177.5°	179.9°
C2	C7	C8	C9	112.9°	90.9°
C2	C7	C8	H81C	126.0°	149.1°
C2	C7	C8	H82C	8.1°	29.1°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	O4	178.4°	179.9°
C4	C3	O3	H3	162.7°	90.0°
O3	C3	C4	C5	178.5°	180.0°
O3	C3	C4	H4	1.6°	0.1°
C4	C5	C6	O4	178.5°	179.9°
C4	C5	C6	C7	0.3°	0.0°
C4	C5	C6	CL1	177.3°	180.0°
C4	C5	O4	HA	180.0°	90.1°
C5	C6	C7	CL1	176.9°	180.0°
C5	C6	C7	C8	179.0°	179.8°
C6	C5	C4	H4	179.9°	180.0°
C6	C5	O4	HA	1.5°	90.0°
O4	C5	C6	C7	178.8°	179.9°
O4	C5	C6	CL1	4.1°	0.1°
O4	C5	C4	H4	1.6°	0.1°
C6	C7	C8	C9	65.5°	89.2°
C6	C7	C8	H81C	55.5°	30.8°
C6	C7	C8	H82C	173.4°	150.8°
CL1	C6	C7	C8	4.0°	0.2°
C7	C8	C9	H81C	121.0°	120.0°
C7	C8	C9	H82C	121.1°	120.0°
C7	C8	C9	C10	162.2°	167.4°
C7	C8	C9	O5	22.3°	12.6°
C7	C8	H81C	H82C	116.7°	120.0°
C8	C9	C10	O5	175.5°	180.0°
C8	C9	C10	C11	142.7°	119.2°
C9	C8	H81C	H82C	116.8°	120.0°
C8	C9	C10	H101	95.9°	120.8°
C8	C9	C10	H102	21.4°	0.8°
C9	C10	C11	H101	121.3°	120.0°
C9	C10	C11	H102	121.3°	120.0°
C9	C10	C11	C12	58.8°	140.0°
C10	C9	C8	H81C	41.1°	72.6°
C10	C9	C8	H82C	76.8°	47.4°
C9	C10	H101	H102	115.8°	120.0°
C9	C10	C11	H111	62.6°	20.0°
C9	C10	C11	H112	179.9°	100.0°
O5	C9	C10	C11	32.8°	60.7°
O5	C9	C8	H81C	143.3°	107.4°
O5	C9	C8	H82C	98.8°	132.5°
O5	C9	C10	H101	88.6°	59.3°
O5	C9	C10	H102	154.1°	179.3°
C10	C11	C12	H111	121.4°	120.0°
C10	C11	C12	H112	121.4°	120.0°
C10	C11	C12	C13	96.7°	140.8°
C11	C10	H101	H102	115.8°	120.0°
C10	C11	H111	H112	115.6°	119.9°
C10	C11	C12	H121	142.1°	99.3°
C10	C11	C12	H122	24.5°	20.7°
C11	C12	C13	H121	121.2°	120.0°
C11	C12	C13	H122	121.2°	120.0°
C11	C12	C13	C14	124.2°	84.3°
C12	C11	C10	H101	179.9°	100.0°
C12	C11	C10	H102	62.5°	20.0°
C12	C11	H111	H112	115.5°	120.0°
C11	C12	H121	H122	116.1°	120.0°
C11	C12	C13	H131	3.1°	35.7°
C11	C12	C13	H132	114.6°	155.7°
C12	C13	C14	H131	121.1°	120.0°
C12	C13	C14	H132	121.1°	120.0°
C12	C13	C14	C15	12.1°	91.1°
C12	C13	C14	C21	161.2°	88.9°
C13	C12	C11	H111	24.7°	20.7°
C13	C12	C11	H112	141.9°	99.2°
C13	C12	H121	H122	116.1°	120.0°
C12	C13	H131	H132	116.5°	120.0°
C13	C14	C15	C21	173.7°	180.0°
C13	C14	C15	C16	167.0°	179.8°
C13	C14	C21	O22	23.1°	0.0°
C13	C14	C21	H21	157.0°	180.0°
C14	C13	C12	H121	114.6°	155.7°
C14	C13	C12	H122	3.0°	35.7°
C14	C13	H131	H132	116.5°	120.0°
C13	C14	C15	H15	13.0°	0.2°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	C17	112.0°	159.4°
C15	C14	C21	O22	163.6°	180.0°
C15	C14	C21	H21	16.4°	0.0°
C15	C14	C13	H131	133.2°	28.9°
C15	C14	C13	H132	109.0°	148.9°
C14	C15	C16	H161	8.9°	39.3°
C14	C15	C16	H162	127.0°	80.6°
C21	C14	C15	C16	6.7°	0.1°
C14	C21	O22	H21	180.0°	180.0°
C21	C14	C13	H131	40.1°	151.1°
C21	C14	C13	H132	77.7°	31.1°
C21	C14	C15	H15	173.4°	179.8°
C15	C16	C17	H161	121.0°	120.1°
C15	C16	C17	H162	121.0°	120.0°
C15	C16	C17	O1	50.8°	85.8°
C15	C16	H161	H162	117.0°	119.9°
C15	C16	C17	H171	171.9°	34.2°
C15	C16	C17	H172	70.2°	154.1°
C16	C17	O1	H171	121.0°	120.1°
C16	C17	O1	H172	121.0°	120.1°
C17	C16	C15	H15	68.0°	20.5°
C17	C16	H161	H162	117.0°	120.0°
C16	C17	H171	H172	116.8°	119.9°
O1	C17	C16	H161	70.2°	154.1°
O1	C17	C16	H162	171.8°	34.1°
O1	C17	H171	H172	116.8°	119.9°
H101	C10	C11	H111	58.7°	140.0°
H101	C10	C11	H112	58.6°	20.0°
H102	C10	C11	H111	176.1°	100.0°
H102	C10	C11	H112	58.8°	140.0°
H111	C11	C12	H121	96.5°	140.7°
H111	C11	C12	H122	145.9°	99.3°
H112	C11	C12	H121	20.7°	20.7°
H112	C11	C12	H122	96.9°	140.7°
H121	C12	C13	H131	124.3°	84.3°
H121	C12	C13	H132	6.6°	35.7°
H122	C12	C13	H131	118.1°	155.7°
H122	C12	C13	H132	124.1°	84.3°
H15	C15	C16	H161	171.1°	140.7°
H15	C15	C16	H162	53.0°	99.5°
H161	C16	C17	H171	50.9°	85.9°
H161	C16	C17	H172	168.8°	34.0°
H162	C16	C17	H171	67.2°	154.2°
H162	C16	C17	H172	50.7°	85.9°

Definition date:	2010-04-29
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	2XD6